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NCID-ZINC01694077

 MMsINC code: MMs02325419
Type: Tautomer
Formula: C10H14N8
SMILES:   N(/NC(N)=N)=C\c1ccc(cc1)\C=N\NC(N)=N
InChI:   InChI=1/C10H14N8/c11-9(12)17-15-5-7-1-2-8(4-3-7)6-16-18-10(13)14/h1-6H,(H4,11,12,17)(H4,13,14,18)/b15-5+,16-6+

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Potential Energy
Epot(MMFF94)=13.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.278 g/mol  logS: -2.45156  SlogP: -0.67946  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.53451e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09937  Sterimol/B3: 2.421
  Sterimol/B4: 6.55046  Sterimol/L: 17.8285 
 
 Surface and Volume Properties
  Accessible surface: 495.334  Positive charged surface: 333.099  Negative charged surface: 162.235  Volume: 233
  Hydrophobic surface: 156.403  Hydrophilic surface: 338.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02325418
NCID-ZINC01694077